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{
"id": "jvasp-56640",
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"structure_string": "Sr4 U2 Ni2 O12\n1.0\n0.000000 5.793550 0.004213\n5.792041 0.000000 0.000000\n0.000000 -5.742457 -8.169357\nSr U Ni O\n4 2 2 12\ndirect\n0.741347 0.469652 0.247938 Sr\n0.741347 0.030348 0.747938 Sr\n0.258653 0.530347 0.752063 Sr\n0.258653 0.969652 0.252062 Sr\n0.000000 0.500000 0.000000 U\n-0.000000 0.000000 0.500000 U\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.680031 0.217096 0.464589 O\n0.254470 0.283874 0.537366 O\n0.818839 0.013865 0.248841 O\n0.181162 0.513865 0.251160 O\n0.319969 0.717096 0.035412 O\n0.319969 0.782904 0.535412 O\n0.745530 0.783874 0.962634 O\n0.745530 0.716126 0.462634 O\n0.254470 0.216126 0.037366 O\n0.818838 0.486135 0.748841 O\n0.680031 0.282904 0.964589 O\n0.181162 0.986134 0.751160 O\n",
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{
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"updated_at": "2022-09-04T14:38:34.904730Z",
"structure_string": "Dy4 S4 Cl4\n1.0\n0.000000 6.583382 -0.026839\n6.676052 0.000000 0.000000\n0.000000 -1.242401 -6.654637\nDy S Cl\n4 4 4\ndirect\n0.688879 0.544922 0.793528 Dy\n0.311121 0.455078 0.206473 Dy\n0.688879 0.955078 0.293528 Dy\n0.311121 0.044922 0.706473 Dy\n0.566022 0.240729 0.011005 S\n0.566022 0.259271 0.511006 S\n0.433978 0.759271 0.988995 S\n0.433978 0.740728 0.488995 S\n0.067337 0.344450 0.828662 Cl\n0.932663 0.844450 0.671339 Cl\n0.932663 0.655550 0.171339 Cl\n0.067337 0.155550 0.328661 Cl\n",
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{
"id": "jvasp-21050",
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"updated_at": "2022-09-04T14:38:34.974675Z",
"structure_string": "Sr8 B8 O20\n1.0\n0.000000 7.767284 0.085702\n5.372750 0.000000 0.000000\n0.000000 -0.555701 -11.896733\nSr B O\n8 8 20\ndirect\n0.118593 0.953859 0.868033 Sr\n0.881407 0.453859 0.631967 Sr\n0.881407 0.046141 0.131967 Sr\n0.118593 0.546141 0.368033 Sr\n0.624100 0.910864 0.839622 Sr\n0.375900 0.410864 0.660378 Sr\n0.375900 0.089136 0.160378 Sr\n0.624100 0.589136 0.339622 Sr\n0.659330 0.930555 0.594605 B\n0.340669 0.430555 0.905395 B\n0.340669 0.069445 0.405395 B\n0.659330 0.569445 0.094605 B\n0.159575 0.546060 0.084140 B\n0.159575 0.953940 0.584140 B\n0.840424 0.453940 0.915860 B\n0.840424 0.046060 0.415860 B\n0.097574 0.095430 0.668374 O\n0.252202 0.397471 0.006186 O\n0.747798 0.897471 0.493814 O\n0.854397 0.202046 0.927587 O\n0.145603 0.702046 0.572413 O\n0.145603 0.797954 0.072413 O\n0.854397 0.297954 0.427587 O\n0.902425 0.595430 0.831626 O\n0.097574 0.404570 0.168374 O\n0.643219 0.347006 0.146946 O\n0.605488 0.713055 0.640763 O\n0.394512 0.213055 0.859237 O\n0.394512 0.286945 0.359237 O\n0.605488 0.786945 0.140763 O\n0.356781 0.652994 0.853054 O\n0.643219 0.152994 0.646946 O\n0.252202 0.102529 0.506186 O\n0.356781 0.847006 0.353054 O\n0.902425 0.904570 0.331626 O\n0.747798 0.602529 0.993814 O\n",
"nsites": 36,
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{
"id": "jvasp-59052",
"created_at": "2022-09-04T14:38:34.991405Z",
"updated_at": "2022-09-04T14:38:34.991432Z",
"structure_string": "Sn4 Cl16\n1.0\n0.000000 9.660329 -0.090370\n6.538734 0.000000 0.000000\n0.000000 -2.125495 -9.525124\nSn Cl\n4 16\ndirect\n0.247217 0.080910 0.872578 Sn\n0.752783 0.580910 0.627421 Sn\n0.752783 0.919089 0.127421 Sn\n0.247217 0.419089 0.372579 Sn\n0.563747 0.087436 0.191240 Cl\n0.436254 0.587436 0.308759 Cl\n0.313365 0.414946 0.934382 Cl\n0.686636 0.914945 0.565618 Cl\n0.686636 0.585054 0.065618 Cl\n0.313365 0.085054 0.434382 Cl\n0.056357 0.077703 0.682837 Cl\n0.943643 0.922296 0.317163 Cl\n0.563747 0.412563 0.691240 Cl\n0.056357 0.422296 0.182837 Cl\n0.187059 0.587948 0.560976 Cl\n0.812942 0.087949 0.939024 Cl\n0.812942 0.412051 0.439024 Cl\n0.187058 0.912051 0.060976 Cl\n0.943644 0.577703 0.817162 Cl\n0.436254 0.912563 0.808759 Cl\n",
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{
"id": "jvasp-19354",
"created_at": "2022-09-04T14:38:35.062099Z",
"updated_at": "2022-09-04T14:38:35.062119Z",
"structure_string": "Zn4 Bi4 O12\n1.0\n5.597291 0.000081 0.000905\n-0.000154 5.656353 -0.003111\n-0.001346 -0.222056 8.388373\nZn Bi O\n4 4 12\ndirect\n0.982193 0.976261 0.755138 Zn\n0.517807 0.476268 0.255134 Zn\n0.482193 0.523731 0.744866 Zn\n0.017806 0.023737 0.244861 Zn\n0.000000 0.500000 0.000000 Bi\n0.500000 -0.000000 -0.000000 Bi\n0.500000 -0.000000 0.500000 Bi\n-0.000000 0.499999 0.500000 Bi\n0.857216 0.834955 0.070463 O\n0.668800 0.361613 0.910427 O\n0.331200 0.638386 0.089572 O\n0.142784 0.165044 0.929536 O\n0.831194 0.861612 0.410424 O\n0.133106 0.637560 0.766310 O\n0.633105 0.862434 0.733687 O\n0.866894 0.362439 0.233689 O\n0.357215 0.665043 0.429529 O\n0.366895 0.137564 0.266312 O\n0.642785 0.334956 0.570470 O\n0.168806 0.138387 0.589575 O\n",
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"elements": [
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{
"id": "jvasp-20791",
"created_at": "2022-09-04T14:38:35.225808Z",
"updated_at": "2022-09-04T14:38:35.225838Z",
"structure_string": "P16 S28\n1.0\n0.000000 6.766485 0.213237\n17.435255 0.000000 0.000000\n0.000000 -6.102717 -9.099381\nP S\n16 28\ndirect\n0.436680 0.619026 0.718225 P\n0.420355 0.832499 0.505322 P\n0.579645 0.167502 0.494677 P\n0.420355 0.667502 0.005322 P\n-0.000118 0.961576 0.227210 P\n0.000117 0.461576 0.272790 P\n0.000117 0.038424 0.772790 P\n-0.000118 0.538425 0.727210 P\n0.579645 0.332499 -0.005323 P\n0.883959 0.291618 0.357182 P\n0.883959 0.208382 0.857182 P\n0.116040 0.708383 0.642818 P\n0.436680 0.880974 0.218225 P\n0.563320 0.380974 0.281775 P\n0.563320 0.119026 0.781775 P\n0.116041 0.791618 0.142818 P\n0.268953 0.989201 0.194182 S\n0.822152 0.633517 0.583392 S\n0.177848 0.133517 0.916607 S\n0.177848 0.366483 0.416607 S\n0.822152 0.866483 0.083392 S\n0.224262 0.742262 0.353061 S\n0.775738 0.257739 0.646939 S\n0.775738 0.242262 0.146939 S\n0.668639 0.635749 0.956840 S\n0.331360 0.135749 0.543159 S\n0.731047 0.489201 0.305818 S\n0.224262 0.757739 0.853061 S\n0.731046 0.010799 0.805818 S\n0.215139 0.954389 0.808860 S\n0.582309 0.804573 0.714941 S\n0.417690 0.304573 0.785059 S\n0.417691 0.195427 0.285059 S\n0.582310 0.695428 0.214941 S\n0.784861 0.045612 0.191139 S\n0.215139 0.545612 0.308860 S\n0.331360 0.364251 0.043159 S\n0.784861 0.454388 0.691139 S\n0.176490 0.924990 0.455584 S\n0.823510 0.424990 0.044415 S\n0.823510 0.075010 0.544415 S\n0.176489 0.575010 0.955584 S\n0.268953 0.510799 0.694181 S\n0.668640 0.864252 0.456840 S\n",
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{
"id": "jvasp-31902",
"created_at": "2022-09-04T14:38:35.321128Z",
"updated_at": "2022-09-04T14:38:35.321153Z",
"structure_string": "Se8 N4 Cl12\n1.0\n7.672351 0.000000 -0.420417\n0.000000 8.744914 0.000000\n0.003891 0.000000 8.965000\nSe N Cl\n8 4 12\ndirect\n0.402385 0.531678 0.720181 Se\n0.097615 0.031678 0.279819 Se\n0.542477 0.115341 0.678234 Se\n0.957523 0.615340 0.321765 Se\n0.042477 0.384659 0.678234 Se\n0.597614 0.468321 0.279819 Se\n0.457523 0.884659 0.321766 Se\n0.902385 0.968321 0.720181 Se\n0.307281 0.000682 0.219140 N\n0.692718 -0.000682 0.780859 N\n0.192718 0.500682 0.780859 N\n0.807281 0.499318 0.219140 N\n0.793523 0.161930 0.484811 Cl\n0.206476 0.838070 0.515188 Cl\n0.171675 0.589315 0.160426 Cl\n0.510033 0.309530 0.097943 Cl\n0.328324 0.089316 0.839574 Cl\n0.828324 0.410684 0.839574 Cl\n0.010033 0.190470 0.097944 Cl\n0.671675 0.910684 0.160425 Cl\n0.706476 0.661929 0.515188 Cl\n0.989966 0.809529 0.902056 Cl\n0.489966 0.690470 0.902056 Cl\n0.293524 0.338070 0.484812 Cl\n",
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{
"id": "jvasp-26986",
"created_at": "2022-09-04T14:38:35.563392Z",
"updated_at": "2022-09-04T14:38:35.563413Z",
"structure_string": "Fe4 P4 O14\n1.0\n0.000000 4.592208 -0.027433\n9.920571 0.000000 0.000000\n0.000000 -0.677478 -5.352176\nFe P O\n4 4 14\ndirect\n0.882792 0.661223 0.591986 Fe\n0.117208 0.161223 0.908014 Fe\n0.117208 0.338777 0.408014 Fe\n0.882792 0.838777 0.091986 Fe\n0.352478 0.610160 0.155749 P\n0.647523 0.110160 0.344251 P\n0.647522 0.389840 0.844251 P\n0.352477 0.889840 0.655749 P\n0.603581 0.703998 0.259343 O\n0.396419 0.203998 0.240657 O\n0.396419 0.296002 0.740658 O\n0.603581 0.796002 0.759343 O\n0.212686 0.962488 0.863090 O\n0.787314 0.462488 0.636910 O\n0.881509 0.179200 0.528376 O\n0.500000 0.500000 -0.000000 O\n0.118491 0.679200 0.971624 O\n0.787314 0.037512 0.136910 O\n0.881509 0.320800 0.028376 O\n0.118491 0.820800 0.471624 O\n0.500000 0.000000 0.500000 O\n0.212686 0.537512 0.363090 O\n",
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{
"id": "jvasp-57871",
"created_at": "2022-09-04T14:38:35.800022Z",
"updated_at": "2022-09-04T14:38:35.800046Z",
"structure_string": "Pd14 Se4\n1.0\n0.000000 5.647103 0.000425\n5.425134 0.000000 0.000000\n0.000000 -0.612492 -9.509900\nPd Se\n14 4\ndirect\n0.207303 0.083394 0.425156 Pd\n0.500000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.792697 0.916606 0.574845 Pd\n0.207303 0.416606 0.925156 Pd\n0.573109 0.842181 0.293237 Pd\n0.426891 0.157819 0.706763 Pd\n0.426890 0.342181 0.206763 Pd\n0.968328 0.102329 0.148203 Pd\n0.031671 0.602328 0.351797 Pd\n0.031672 0.897671 0.851797 Pd\n0.968328 0.397671 0.648203 Pd\n0.792697 0.583393 0.074845 Pd\n0.573109 0.657818 0.793237 Pd\n0.225011 0.771446 0.621375 Se\n0.774989 0.228553 0.378625 Se\n0.225011 0.728553 0.121375 Se\n0.774989 0.271447 0.878625 Se\n",
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{
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"updated_at": "2022-09-04T14:38:35.842451Z",
"structure_string": "Ru4 O4 F16\n1.0\n0.000000 6.141728 0.022035\n8.418748 0.000000 0.000000\n0.000000 -6.017316 -6.273966\nRu O F\n4 4 16\ndirect\n0.802963 0.819221 0.848522 Ru\n0.802963 0.680779 0.348522 Ru\n0.197038 0.319221 0.651479 Ru\n0.197038 0.180779 0.151479 Ru\n0.181156 0.373818 0.140828 O\n0.818845 0.873818 0.359173 O\n0.181156 0.126182 0.640828 O\n0.818845 0.626182 0.859173 O\n0.396528 0.378161 0.568318 F\n0.396528 0.121839 0.068318 F\n0.169054 0.611118 0.628622 F\n0.008502 0.379613 0.742673 F\n0.169054 0.888882 0.128622 F\n0.557722 0.374148 0.925432 F\n0.830947 0.388882 0.371379 F\n0.442279 0.625853 0.074569 F\n0.442278 0.874148 0.574569 F\n0.603473 0.621839 0.431684 F\n0.991499 0.879613 0.757329 F\n0.603473 0.878161 0.931684 F\n0.557723 0.125852 0.425432 F\n0.830947 0.111118 0.871380 F\n0.991499 0.620387 0.257329 F\n0.008502 0.120387 0.242672 F\n",
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{
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"structure_string": "Na2 Pr4 Ru2 O12\n1.0\n0.000000 5.549948 -0.000771\n5.978335 0.000000 0.000000\n0.000000 -5.431450 -7.977821\nNa Pr Ru O\n2 4 2 12\ndirect\n0.000000 0.000000 0.000000 Na\n-0.000000 0.500000 0.500000 Na\n0.772306 0.072512 0.252323 Pr\n0.227694 0.572511 0.247677 Pr\n0.227694 0.927487 0.747677 Pr\n0.772306 0.427488 0.752323 Pr\n0.500000 0.500000 -0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.270277 0.280934 0.436525 O\n0.729724 0.780933 0.063475 O\n0.619651 0.043528 0.732252 O\n0.380349 0.543527 0.767748 O\n0.380349 0.956471 0.267748 O\n0.158561 0.825727 0.450057 O\n0.841439 0.174272 0.549943 O\n0.158561 0.674272 0.950057 O\n0.270277 0.219066 0.936525 O\n0.841439 0.325727 0.049943 O\n0.619651 0.456472 0.232252 O\n0.729724 0.719066 0.563475 O\n",
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{
"id": "jvasp-19324",
"created_at": "2022-09-04T14:38:35.923498Z",
"updated_at": "2022-09-04T14:38:35.923526Z",
"structure_string": "Mg4 Mn4 F20\n1.0\n0.000000 5.017200 0.019349\n9.470827 0.000000 0.000000\n0.000000 -2.655927 -7.301135\nMg Mn F\n4 4 20\ndirect\n0.525481 0.012728 0.219901 Mg\n0.474519 0.512729 0.280099 Mg\n0.474518 0.987272 0.780098 Mg\n0.525480 0.487272 0.719901 Mg\n0.111822 0.759942 0.372012 Mn\n0.888177 0.259942 0.127987 Mn\n0.888177 0.240059 0.627987 Mn\n0.111822 0.740059 0.872012 Mn\n0.131059 0.102904 0.752938 F\n0.192559 0.139369 0.153487 F\n0.807441 0.639370 0.346512 F\n0.807171 0.158374 0.359489 F\n0.192558 0.360631 0.653487 F\n0.192829 0.658374 0.140511 F\n0.868940 0.602904 0.747061 F\n0.807440 0.860631 0.846512 F\n0.868940 0.897096 0.247061 F\n0.638580 0.110936 0.009778 F\n0.361419 0.889064 0.990222 F\n0.638580 0.389064 0.509777 F\n0.807170 0.341626 0.859488 F\n0.361419 0.610936 0.490222 F\n0.415992 0.619604 0.879599 F\n0.584006 0.119604 0.620400 F\n0.584007 0.380396 0.120400 F\n0.415993 0.880396 0.379599 F\n0.131059 0.397096 0.252939 F\n0.192828 0.841627 0.640511 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"F"
],
"chemical_system": "F-Mg-Mn",
"density": 3.3405243262201183,
"density_atomic": 0.08082170900240124,
"volume": 346.4415730081643,
"volume_molar": 7.451142563467792,
"formula_full": "Mg4 Mn4 F20",
"formula_reduced": "MgMnF5",
"formula_anonymous": "ABC5",
"energy_above_hull": 0.0074858640804598,
"spacegroup": 14
}
]
}